(2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one

C22H26F3N5O2 — CID 162616281

IUPAC(2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one
SMILESCC12CO[C@H](CN1c1cc(=O)n3c(n1)N(CCc1ccc(N)cc1)[C@](C)(C(F)(F)F)C3)C2
InChIInChI=1S/C22H26F3N5O2/c1-20-10-16(32-13-20)11-30(20)17-9-18(31)28-12-21(2,22(23,24)25)29(19(28)27-17)8-7-14-3-5-15(26)6-4-14/h3-6,9,16H,7-8,10-13,26H2,1-2H3/t16-,20?,21-/m0/s1
InChIKeyDEPLGJFUVWZTPU-SVPGJFCKSA-N
MW449.48 g/mol
LogP2.58
Rot. Bonds4

About (2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one

(2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one (PubChem CID 162616281) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is (2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name(2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one
PubChem CID162616281
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name(2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one
SMILESCC12CO[C@H](CN1c1cc(=O)n3c(n1)N(CCc1ccc(N)cc1)[C@](C)(C(F)(F)F)C3)C2
InChIInChI=1S/C22H26F3N5O2/c1-20-10-16(32-13-20)11-30(20)17-9-18(31)28-12-21(2,22(23,24)25)29(19(28)27-17)8-7-14-3-5-15(26)6-4-14/h3-6,9,16H,7-8,10-13,26H2,1-2H3/t16-,20?,21-/m0/s1
InChIKeyDEPLGJFUVWZTPU-SVPGJFCKSA-N
XLogP2.58
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The IUPAC name of (2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one (CID 162616281) is (2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one.
What is the SMILES notation for (2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The canonical SMILES for (2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one is CC12CO[C@H](CN1c1cc(=O)n3c(n1)N(CCc1ccc(N)cc1)[C@](C)(C(F)(F)F)C3)C2.
What is the InChIKey of (2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
The InChIKey is DEPLGJFUVWZTPU-SVPGJFCKSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-20-10-16(32-13-20)11-30(20)17-9-18(31)28-12-21(2,22(23,24)25)29(19(28)27-17)8-7-14-3-5-15(26)6-4-14/h3-6,9,16H,7-8,10-13,26H2,1-2H3/t16-,20?,21-/m0/s1.
What are the key properties of (2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one?
(2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one has a molecular weight of 449.48 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-aminophenyl)ethyl]-2-methyl-7-[(1S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(trifluoromethyl)-3H-imidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 162616281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).